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2021 Profile Papers by Chemistry' Editorial Board Members
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2021 Profile Papers by Chemistry' Editorial Board Members

A special issue of Chemistry (ISSN 2624-8549).

Deadline for manuscript submissions: closed (31 December 2021) | Viewed by 35992

Special Issue Editors

Prof. Dr. Edwin Charles Constable

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Guest Editor
Department of Chemistry, University of Basel, Building 1096, Mattenstrasse 24a, CH-4058 Basel, Switzerland
Interests: light harvesting using inorganic coordination complexes as dyes in dye-sensitized solar cells (DSCs); development of emissive complexes for application in light-emitting electrochemical cells (LECs); water splitting and water oxidation catalysts;functional coordination polymers and networks
Special Issues, Collections and Topics in MDPI journals
Dr. Tomas Ramirez Reina

E-Mail Website1 Website2
Guest Editor
Department of Chemical and Process Engineering, University of Surrey, Guildford GU2 7XH, UK
Interests: heterogeneous catalysis; reaction engineering; low-carbon energy; biomass upgrading; CO2 conversion
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Prof. Dr. Peter J. Rutledge

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Guest Editor
School of Chemistry, The University of Sydney, Sydney, NSW 2006, Australia
Interests: antibiotics chemistry; biosynthesis; chemosensors and molecular probes; biocatalysis and bioinspired catalysis; hydrocarbon oxidation and C-H activation
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Prof. Dr. Luis R. Domingo

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Guest Editor
Department of Organic Chemistry, University of Valencia, Dr. Moliner 50, Burjassot, 46100 Valencia, Spain
Interests: molecular electron density theory (MEDT); theoretical organic chemistry; chemical concepts; structure and reactivity; molecular mechanisms and selectivities; quantum-chemical topology
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

This Special Issue is dedicated to recent advances in all areas of chemistry and comprises a selection of exclusive papers of the Editorial Board Members (EBMs) of Chemistry. Both original research articles and comprehensive review papers are welcome. The papers will be published free of charge, with full open access after peer review.

Prof. Dr. Edwin Charles Constable
Dr. Tomas Ramirez Reina
Prof. Dr. Peter J. Rutledge
Prof. Dr. Luis R. Domingo
Guest Editors

Manuscript Submission Information

Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All submissions that pass pre-check are peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.

Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Chemistry is an international peer-reviewed open access semimonthly journal published by MDPI.

Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 1800 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.

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Published Papers (5 papers)

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Research

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15 pages, 2178 KiB  
Article
Valence-, Dipole- and Quadropole-Bound Electronically Excited States of Closed-Shell Anions Formed by Deprotonation of Cyano- and Ethynyl-Disubstituted Polycyclic Aromatic Hydrocarbons
by Marie E. Strauss, Taylor J. Santaloci and Ryan C. Fortenberry
Chemistry 2022, 4(1), 42-56; https://doi.org/10.3390/chemistry4010004 - 24 Jan 2022
Cited by 4 | Viewed by 3024
Abstract
Dicyano-functionalized benzene and naphthalene anion derivatives exhibit a relatively rich population of electronically excited states in stark contrast to many assumptions regarding the photophysics of anions in general. The present work has quantum chemically analyzed the potential electronically excited states of closed-shell anions [...] Read more.
Dicyano-functionalized benzene and naphthalene anion derivatives exhibit a relatively rich population of electronically excited states in stark contrast to many assumptions regarding the photophysics of anions in general. The present work has quantum chemically analyzed the potential electronically excited states of closed-shell anions created by replacing hydrogen atoms with valence-bound lone pairs in benzene and naphthalene difunctionalized with combinations of -CN and -C2H. Dicyanobenzene anion derivatives can exhibit dipole-bound excited states as long as the cyano groups are not in para position to one another. This also extends to cyanoethynylbenzene anions as well as deprotonated dicyano- and cyanoethynylnaphthalene anion derivatives. Diethynyl functionalization is less consistent. While large dipole moments are created in some cases for deprotonation on the -C2H group itself, the presence of electronically excited states beyond those that are dipole-bound is less consistent. Beyond these general trends, 2-dicyanonaphthalene-34 gives strong indication for exhibiting a quadrupole-bound excited state, and the 1-cyanoethynylnaphthalene-29 and -36 anion derivatives are shown to possess as many as two valence-bound excited states and one dipole-bound excited state. These photophysical properties may have an influence on regions where polycyclic aromatic hydrocarbons are known to exist such as in various astrochemical environments or even in combustion flames. Full article
(This article belongs to the Special Issue 2021 Profile Papers by Chemistry' Editorial Board Members)
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20 pages, 3142 KiB  
Article
Unveiling the Intramolecular Ionic Diels–Alder Reactions within Molecular Electron Density Theory
by Luis R. Domingo, Mar Ríos-Gutiérrez and María José Aurell
Chemistry 2021, 3(3), 834-853; https://doi.org/10.3390/chemistry3030061 - 03 Aug 2021
Viewed by 2102
Abstract
The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF) of dieniminiums showed that their electronic structures can been seen as the [...] Read more.
The intramolecular ionic Diels–Alder (IIDA) reactions of two dieniminiums were studied within the Molecular Electron Density Theory (MEDT) at the ωB97XD/6-311G(d,p) computational level. Topological analysis of the electron localization function (ELF) of dieniminiums showed that their electronic structures can been seen as the sum of those of butadiene and ethaniminium. The superelectrophilic character of dieniminiums accounts for the high intramolecular global electron density transfer taking place from the diene framework to the iminium one at the transition state structures (TSs) of these IIDA reactions, which are classified as the forward electro density flux. The activation enthalpy associated with the IIDA reaction of the experimental dieniminium, 8.7 kcal·mol−1, was closer to that of the ionic Diels–Alder (I-DA) reaction between butadiene and ethaniminium, 9.3 kcal·mol−1. However, the activation Gibbs free energy of the IIDA reaction was 12.7 kcal·mol−1 lower than that of the intermolecular I-DA reaction. The strong exergonic character of the IIDA reaction, higher than 20.5 kcal·mol−1, makes the reaction irreversible. These IIDA reactions present a total re/exo and si/endo diastereoselectivity, which is controlled by the most favorable chair conformation of the tetramethylene chain. ELF topological analysis of the single bond formation indicated that these IIDA reactions take place through a non-concerted two-stage one-step mechanism. Finally, ELF and atoms-in-molecules (AIM) topological analyses of the TS associated with the inter and intramolecular processes showed the great similarity between them. Full article
(This article belongs to the Special Issue 2021 Profile Papers by Chemistry' Editorial Board Members)
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17 pages, 5669 KiB  
Article
Investigation into the Re-Arrangement of Copper Foams Pre- and Post-CO2 Electrocatalysis
by Jennifer A. Rudd, Sandra Hernandez-Aldave, Ewa Kazimierska, Louise B. Hamdy, Odin J. E. Bain, Andrew R. Barron and Enrico Andreoli
Chemistry 2021, 3(3), 687-703; https://doi.org/10.3390/chemistry3030048 - 28 Jun 2021
Cited by 6 | Viewed by 3431
Abstract
The utilization of carbon dioxide is a major incentive for the growing field of carbon capture. Carbon dioxide could be an abundant building block to generate higher-value chemical products. Herein, we fabricated a porous copper electrode capable of catalyzing the reduction of carbon [...] Read more.
The utilization of carbon dioxide is a major incentive for the growing field of carbon capture. Carbon dioxide could be an abundant building block to generate higher-value chemical products. Herein, we fabricated a porous copper electrode capable of catalyzing the reduction of carbon dioxide into higher-value products, such as ethylene, ethanol and propanol. We investigated the formation of the foams under different conditions, not only analyzing their morphological and crystal structure, but also documenting their performance as a catalyst. In particular, we studied the response of the foams to CO2 electrolysis, including the effect of urea as a potential additive to enhance CO2 catalysis. Before electrolysis, the pristine and urea-modified foam copper electrodes consisted of a mixture of cuboctahedra and dendrites. After 35 min of electrolysis, the cuboctahedra and dendrites underwent structural rearrangement affecting catalysis performance. We found that alterations in the morphology, crystallinity and surface composition of the catalyst were conducive to the deactivation of the copper foams. Full article
(This article belongs to the Special Issue 2021 Profile Papers by Chemistry' Editorial Board Members)
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Review

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21 pages, 25782 KiB  
Review
Synthesis of Nitroarenes by Oxidation of Aryl Amines
by Antonella Capperucci and Damiano Tanini
Chemistry 2022, 4(1), 77-97; https://doi.org/10.3390/chemistry4010007 - 07 Feb 2022
Cited by 4 | Viewed by 8512
Abstract
Nitro compounds are an important class of organic molecules with broad application in organic synthesis, medicinal chemistry, and materials science. Among the variety of methodologies available for their synthesis, the direct oxidation of primary amines represents an attractive alternative route. Efforts towards the [...] Read more.
Nitro compounds are an important class of organic molecules with broad application in organic synthesis, medicinal chemistry, and materials science. Among the variety of methodologies available for their synthesis, the direct oxidation of primary amines represents an attractive alternative route. Efforts towards the development of oxidative procedures for the synthesis of nitro derivatives have spanned over the past decades, leading to a wide variety of protocols for the selective oxidative conversion of amines to nitro derivatives. Methods for the synthesis of nitroarenes via oxidation of aryl amines, with particular emphasis on recent advances in the field, are summarised in this review. Full article
(This article belongs to the Special Issue 2021 Profile Papers by Chemistry' Editorial Board Members)
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17 pages, 2763 KiB  
Review
Catalytic Converters for Vehicle Exhaust: Fundamental Aspects and Technology Overview for Newcomers to the Field
by Emmy Kritsanaviparkporn, Francisco M. Baena-Moreno and T. R. Reina
Chemistry 2021, 3(2), 630-646; https://doi.org/10.3390/chemistry3020044 - 20 May 2021
Cited by 34 | Viewed by 17566
Abstract
This works aims to provide an understanding on basic chemical kinetics pertaining to three-way catalytic (TWC) converters from an educational perspective, aimed at those novel readers in this field. Rate of reactions and its factors are explained, showcasing that the chosen catalyst is [...] Read more.
This works aims to provide an understanding on basic chemical kinetics pertaining to three-way catalytic (TWC) converters from an educational perspective, aimed at those novel readers in this field. Rate of reactions and its factors are explained, showcasing that the chosen catalyst is the main factor affecting the overall rate of reaction. Furthermore, this overview revisit insights of the catalytic converter structure and the environmental issues that come along with it. Lastly, the chemical and physical properties of the reactants and products-pollutant and less-toxic gases—are discussed, in order to gather a better understanding of the reactants and products that enters a catalytic converter. Full article
(This article belongs to the Special Issue 2021 Profile Papers by Chemistry' Editorial Board Members)
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